954 citations · 2.2k across the 23 of their papers we have counts for
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Understanding the anomalously low dielectric constant of confined water: an ab initio study
Thomas Dufils, Christoph Schran, Ji Chen +3
Recent experiments have shown that the out-of-plane dielectric constant of water confined in nanoslits of graphite and hexagonal boron nitride (hBN) is vanishingly small. Despite e…
Phonon transition across an isotopic interface
Ning Li, Ruochen Shi, Yifei Li +13
Natural materials usually consist of isotopic mixtures, for which different isotopic ratios can lead to distinct material properties such as thermal conductivity and nucleation pro…
Quantum tunnelling driven H formation on graphene
Erxun Han, Wei Fang, Michail Stamatakis +2
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H without the help of incident H atoms. Using ring-polymer instanton theor…
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Benjamin Xu Shi, Venkat Kapil, Andrea Zen +3
The O vacancy (Ov) formation energy, , is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catal…
Ab initio calculation of real solids via neural network ansatz
Xiang Li, Zhe Li, Ji Chen
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends…
Onset of metallic transition in molecular liquid hydrogen
Jianqing Guo, Bingqing Cheng, Limei Xu +2
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization,…